zinc methyl 3-[13-bromo-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate

C32H31BrN4O4Zn — CID 15973441

About zinc methyl 3-[13-bromo-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate

zinc methyl 3-[13-bromo-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate (PubChem CID 15973441) has the molecular formula C32H31BrN4O4Zn and a molecular weight of 680.92 g/mol. Its IUPAC name is zinc methyl 3-[13-bromo-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate.

Molecular Properties

• Compound Name: zinc methyl 3-[13-bromo-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate
• PubChem CID: 15973441
• Molecular Formula: C32H31BrN4O4Zn
• Molecular Weight: 680.92 g/mol
• Exact Mass: 678.08
• IUPAC Name: zinc methyl 3-[13-bromo-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate
• SMILES: COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[n-]c(cc1[n-]2)c(CCC(=O)OC)c5C)C(Br)=C4C)C=C3C.[Zn+2]
• InChI: InChI=1S/C32H31BrN4O4.Zn/c1-16-11-20-12-24-19(4)32(33)29(37-24)14-26-18(3)22(8-10-31(39)41-6)28(36-26)15-27-21(7-9-30(38)40-5)17(2)25(35-27)13-23(16)34-20;/h11-15H,7-10H2,1-6H3;/q-2;+2/b20-12-,23-13-,24-12-,25-13-,26-14-,27-15-,28-15-,29-14-
• InChIKey: JXTRAKREAITIDB-MZRPVTIJSA-N
• XLogP: 6.24
• TPSA: 106.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.92
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc methyl 3-[13-bromo-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate?

The IUPAC name of zinc methyl 3-[13-bromo-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate (CID 15973441) is zinc methyl 3-[13-bromo-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate.

What is the SMILES notation for zinc methyl 3-[13-bromo-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate?

The canonical SMILES for zinc methyl 3-[13-bromo-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate is COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[n-]c(cc1[n-]2)c(CCC(=O)OC)c5C)C(Br)=C4C)C=C3C.[Zn+2].

What is the InChIKey of zinc methyl 3-[13-bromo-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate?

The InChIKey is JXTRAKREAITIDB-MZRPVTIJSA-N. The full InChI is InChI=1S/C32H31BrN4O4.Zn/c1-16-11-20-12-24-19(4)32(33)29(37-24)14-26-18(3)22(8-10-31(39)41-6)28(36-26)15-27-21(7-9-30(38)40-5)17(2)25(35-27)13-23(16)34-20;/h11-15H,7-10H2,1-6H3;/q-2;+2/b20-12-,23-13-,24-12-,25-13-,26-14-,27-15-,28-15-,29-14-;.

What are the key properties of zinc methyl 3-[13-bromo-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate?

zinc methyl 3-[13-bromo-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate has a molecular weight of 680.92 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for zinc methyl 3-[13-bromo-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate is sourced from PubChem (CID 15973441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).